4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium

C19H16NO2+ — CID 6005462

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H16NO2/c1-20-11-10-15(16-4-2-3-5-17(16)20)8-6-14-7-9-18-19(12-14)22-13-21-18/h2-12H,13H2,1H3/q+1/b8-6+
InChIKeyKSXWYHONXBBFOT-SOFGYWHQSA-N
MW290.34 g/mol
LogP3.56
Rot. Bonds2

About 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 6005462) has the molecular formula C19H16NO2+ and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium
PubChem CID6005462
Molecular FormulaC19H16NO2+
Molecular Weight290.34 g/mol
Exact Mass290.12
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H16NO2/c1-20-11-10-15(16-4-2-3-5-17(16)20)8-6-14-7-9-18-19(12-14)22-13-21-18/h2-12H,13H2,1H3/q+1/b8-6+
InChIKeyKSXWYHONXBBFOT-SOFGYWHQSA-N
XLogP3.56
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium (CID 6005462) is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium is C[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is KSXWYHONXBBFOT-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H16NO2/c1-20-11-10-15(16-4-2-3-5-17(16)20)8-6-14-7-9-18-19(12-14)22-13-21-18/h2-12H,13H2,1H3/q+1/b8-6+.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium?
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 290.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 6005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).